tert-butyl 2-(1,3-benzodioxol-5-yl)-3-[2-[[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

C31H37N7O5 — CID 156904416

About tert-butyl 2-(1,3-benzodioxol-5-yl)-3-[2-[[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-(1,3-benzodioxol-5-yl)-3-[2-[[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 156904416) has the molecular formula C31H37N7O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is tert-butyl 2-(1,3-benzodioxol-5-yl)-3-[2-[[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(1,3-benzodioxol-5-yl)-3-[2-[[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
• PubChem CID: 156904416
• Molecular Formula: C31H37N7O5
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.29
• IUPAC Name: tert-butyl 2-(1,3-benzodioxol-5-yl)-3-[2-[[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(-c3ccc4c(c3)OCO4)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CCC5)C4)n3)c2C1
• InChI: InChI=1S/C31H37N7O5/c1-31(2,3)43-30(40)37-16-22-23(17-37)38(27(34-22)20-9-10-24-25(14-20)42-18-41-24)26-11-12-32-29(35-26)33-21-8-5-13-36(15-21)28(39)19-6-4-7-19/h9-12,14,19,21H,4-8,13,15-18H2,1-3H3,(H,32,33,35)/t21-/m0/s1
• InChIKey: CEUJUVPHLXUNJI-NRFANRHFSA-N
• XLogP: 4.51
• TPSA: 123.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,3-benzodioxol-5-yl)-3-[2-[[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?

The IUPAC name of tert-butyl 2-(1,3-benzodioxol-5-yl)-3-[2-[[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 156904416) is tert-butyl 2-(1,3-benzodioxol-5-yl)-3-[2-[[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-(1,3-benzodioxol-5-yl)-3-[2-[[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?

The canonical SMILES for tert-butyl 2-(1,3-benzodioxol-5-yl)-3-[2-[[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(-c3ccc4c(c3)OCO4)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CCC5)C4)n3)c2C1.

What is the InChIKey of tert-butyl 2-(1,3-benzodioxol-5-yl)-3-[2-[[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?

The InChIKey is CEUJUVPHLXUNJI-NRFANRHFSA-N. The full InChI is InChI=1S/C31H37N7O5/c1-31(2,3)43-30(40)37-16-22-23(17-37)38(27(34-22)20-9-10-24-25(14-20)42-18-41-24)26-11-12-32-29(35-26)33-21-8-5-13-36(15-21)28(39)19-6-4-7-19/h9-12,14,19,21H,4-8,13,15-18H2,1-3H3,(H,32,33,35)/t21-/m0/s1.

What are the key properties of tert-butyl 2-(1,3-benzodioxol-5-yl)-3-[2-[[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?

tert-butyl 2-(1,3-benzodioxol-5-yl)-3-[2-[[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 587.68 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(1,3-benzodioxol-5-yl)-3-[2-[[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 156904416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).